9-bromo-2-phenyl-5'-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one

C30H19BrF3N3O3S — CID 3444092

IUPAC9-bromo-2-phenyl-5'-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one
SMILESO=C1NC2(Oc3ccc(Br)cc3C3CC(c4ccccc4)=NN32)C(=Cc2ccc(-c3cccc(C(F)(F)F)c3)o2)S1
InChIInChI=1S/C30H19BrF3N3O3S/c31-20-9-11-26-22(14-20)24-16-23(17-5-2-1-3-6-17)36-37(24)30(40-26)27(41-28(38)35-30)15-21-10-12-25(39-21)18-7-4-8-19(13-18)29(32,33)34/h1-15,24H,16H2,(H,35,38)
InChIKeyVJJMFMVWBGVDSK-UHFFFAOYSA-N
MW638.47 g/mol
LogP8.42
Rot. Bonds3

About 9-bromo-2-phenyl-5'-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one

9-bromo-2-phenyl-5'-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one (PubChem CID 3444092) has the molecular formula C30H19BrF3N3O3S and a molecular weight of 638.47 g/mol. Its IUPAC name is 9-bromo-2-phenyl-5'-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one.

Molecular Properties

Compound Name9-bromo-2-phenyl-5'-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one
PubChem CID3444092
Molecular FormulaC30H19BrF3N3O3S
Molecular Weight638.47 g/mol
Exact Mass637.03
IUPAC Name9-bromo-2-phenyl-5'-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one
SMILESO=C1NC2(Oc3ccc(Br)cc3C3CC(c4ccccc4)=NN32)C(=Cc2ccc(-c3cccc(C(F)(F)F)c3)o2)S1
InChIInChI=1S/C30H19BrF3N3O3S/c31-20-9-11-26-22(14-20)24-16-23(17-5-2-1-3-6-17)36-37(24)30(40-26)27(41-28(38)35-30)15-21-10-12-25(39-21)18-7-4-8-19(13-18)29(32,33)34/h1-15,24H,16H2,(H,35,38)
InChIKeyVJJMFMVWBGVDSK-UHFFFAOYSA-N
XLogP8.42
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.47
LogP ≤ 58.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 9-bromo-2-phenyl-5'-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-bromo-2-phenyl-5'-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one?
The IUPAC name of 9-bromo-2-phenyl-5'-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one (CID 3444092) is 9-bromo-2-phenyl-5'-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one.
What is the SMILES notation for 9-bromo-2-phenyl-5'-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one?
The canonical SMILES for 9-bromo-2-phenyl-5'-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one is O=C1NC2(Oc3ccc(Br)cc3C3CC(c4ccccc4)=NN32)C(=Cc2ccc(-c3cccc(C(F)(F)F)c3)o2)S1.
What is the InChIKey of 9-bromo-2-phenyl-5'-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one?
The InChIKey is VJJMFMVWBGVDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19BrF3N3O3S/c31-20-9-11-26-22(14-20)24-16-23(17-5-2-1-3-6-17)36-37(24)30(40-26)27(41-28(38)35-30)15-21-10-12-25(39-21)18-7-4-8-19(13-18)29(32,33)34/h1-15,24H,16H2,(H,35,38).
What are the key properties of 9-bromo-2-phenyl-5'-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one?
9-bromo-2-phenyl-5'-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one has a molecular weight of 638.47 g/mol, XLogP of 8.42, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-2-phenyl-5'-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-1,3-thiazolidine]-2'-one is sourced from PubChem (CID 3444092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).